Alkali metal iodide/carbon interface as a source of pseudocapacitance
The pseudocapacitive effects originating from the alkali metal iodide/carbon interface have
been studied in aqueous medium. Five different solutions, ie, lithium, sodium, potassium …
been studied in aqueous medium. Five different solutions, ie, lithium, sodium, potassium …
A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds
A comparative study of UV/Visible spectra of carboline and carbazole derivatives was
conducted by employing the Density Functional Theory (DFT) approach. In this study, the …
conducted by employing the Density Functional Theory (DFT) approach. In this study, the …
Iodide and triiodide anion complexes involving anion–π interactions with a tetrazine-based receptor
Protonated forms of the tetrazine ligand L2 (3, 6-bis (morpholin-4-ylethyl)-1, 2, 4, 5-tetrazine)
interact with iodide in aqueous solution forming relatively stable complexes (ΔG°=− 11.6 (4) …
interact with iodide in aqueous solution forming relatively stable complexes (ΔG°=− 11.6 (4) …
Experimental and density functional theory investigations on the antioxidant mechanism of carbon nanotubes
X Xu, Y You, X Liu, D Wei, Y Guan, A Zheng - Carbon, 2021 - Elsevier
Carbon nanotubes (CNTs) could improve the antioxidant properties of polymers because of
their radical scavenging activities, but the interaction between CNTs and radicals is …
their radical scavenging activities, but the interaction between CNTs and radicals is …
Investigating the complexation and release behaviors of iodine in Poly (vinylpyrrolidone)-Iodine systems through experimental and computational approaches
X Xu, Y Guan - Industrial & Engineering Chemistry Research, 2020 - ACS Publications
Poly (vinylpyrrolidone)-iodine (PVPI)-based materials have attracted significant attention,
owing to their effective inhibition of COVID-19. However, the complexation and release …
owing to their effective inhibition of COVID-19. However, the complexation and release …
Extensive theoretical investigation: influence of the electrostatic environment on the I3 −···I3 − anion–anion interaction
F Groenewald, C Esterhuysen, J Dillen - Theoretical Chemistry Accounts, 2012 - Springer
A theoretical study of the triiodide ion and I 3−··· I 3− interactions in the dimer was performed
using various levels of theory and basis sets. Optimisations in the gas phase and in an …
using various levels of theory and basis sets. Optimisations in the gas phase and in an …
Iodine‐Catalyzed Isomerization of Dimethyl Muconate
Abstract cis, cis‐Muconic acid is a platform bio‐based chemical that can be upgraded to
drop‐in commodity and novel monomers. Among the possible drop‐in products, dimethyl …
drop‐in commodity and novel monomers. Among the possible drop‐in products, dimethyl …
Mass spectrometric and theoretical study of polyiodides: the connection between solid state, solution, and gas phases
Polyiodides have been transferred intact from acetonitrile solution to the gas phase and
analyzed by mass spectrometry. A range of ions were observed, including [I11]−,[I13]−, and …
analyzed by mass spectrometry. A range of ions were observed, including [I11]−,[I13]−, and …
Theoretical studies on DA-π-A and D-(A-π-A) 2 dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells
ZD Sun, M He, K Chaitanya, XH Ju - Materials Chemistry and Physics, 2020 - Elsevier
Eight p-type dyes with DA-π-A or D-(A-π-A) 2 structures were designed to investigate the
effect of thiophene derivatives acting as acceptors on the properties of the sensitizers …
effect of thiophene derivatives acting as acceptors on the properties of the sensitizers …
Theoretical Modeling of Absorption and Fluorescent Characteristics of Cyanine Dyes
The rational design of cyanine dyes for the fine-tuning of their photophysical properties
undoubtedly requires theoretical considerations for understanding and predicting their …
undoubtedly requires theoretical considerations for understanding and predicting their …